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10.1021/acs.jpca.5c06663 http://scihub22266oqcxt.onion/10.1021/acs.jpca.5c06663 41337676!?!41337676 Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=41337676&cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215       J+Phys+Chem+A 2025 ; ? (?): ? Nephropedia Template TP {{tp|p=41337676|t=2025. Characterization of S(2)O and S(2)O(-) by Vibrational and Photoelectron Spectra Using a Quantum Mechanical Approach |pdf=|usr=}}{{41337676}} gab.com Text Characterization of S(2)O and S(2)O(-) by Vibrational and Photoelectron Spectra Using a Quantum Mechanical Approach JO: J Phys Chem A http://www.kidney.de/pget.php?&tw=1&pmid=41337676 #FOAvip In this work, accurate potential energy surfaces (PESs) of the neutral molecule S(2)O(X?(1)A') and the anion S(2)O(-)(X?(2)A'') were constructed using high-level explicitly correlated CCSD(T)-F12 and MRCI-F12+Q methods with the cc-pCVQZ-F12 basis set, in which the PESs were represented by the neural network approach. Based on the PESs, we investigated the vibrational spectra of S(2)O(X?(1)A') and S(2)O(-)(X?(2)A''), the photoelectron spectrum of the S(2)O(-)(X?(2)A'') anion with hot bands, and associated isotope effects involving (32)S, (33)S, (34)S, (36)S, (16)O, and (18)O via a rigorous quantum mechanical approach. It was found that the calculated isotope ratios of S(2)O(X?(1)A')/S(2)O(-)(X?(2)A'') and the photoelectron spectrum for (32)S(2)(16)O(-) exhibit excellent agreement with experimental results. Associated isotope effects in the photoelectron spectrum are observed to be notably small, manifested by minor shifts in both peak positions and peak intensities. Vibrational wave function analysis reveals that the photoelectron spectrum of S(2)O(-)(X?(2)A'') is dominated by a strong vibrational progression, 3(0)(n), corresponding to the S-S stretching vibrational mode. Relatively weaker progressions are assigned to coupled vibrational states involving v(3) (S-S stretching) and v(1) (S-O stretching) modes, namely, the 3(0)(n)1(0)(1) and 3(0)(n)1(0)(2) progressions. The mode specificity in the photoelectron spectrum of S(2)O(-)(X?(2)A'') is qualitatively consistent with the relative amplitudes of the normal coordinate displacement (DeltaQ) for vibrational modes during the ionization process. Twit Text FOAVip Characterization of S(2)O and S(2)O(-) by Vibrational and Photoelectron Spectra Using a Quantum Mechanical Approach ????J Phys Chem A http://www.kidney.de/pget.php?&tw=1&pmid=41337676 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=41337676 #FOAvip English Wikipedia <ref>{{Cite pmid|41337676}}</ref> Characterization of S(2)O and S(2)O(-) by Vibrational and Photoelectron Spectra Using a Quantum Mechanical Approach #MMPMID41337676 Teng C; Hou S; Xie C; Zou W; Suo B; Han H J Phys Chem A 2025[Dec]; ? (?): ? PMID41337676show ga In this work, accurate potential energy surfaces (PESs) of the neutral molecule S(2)O(X?(1)A') and the anion S(2)O(-)(X?(2)A'') were constructed using high-level explicitly correlated CCSD(T)-F12 and MRCI-F12+Q methods with the cc-pCVQZ-F12 basis set, in which the PESs were represented by the neural network approach. Based on the PESs, we investigated the vibrational spectra of S(2)O(X?(1)A') and S(2)O(-)(X?(2)A''), the photoelectron spectrum of the S(2)O(-)(X?(2)A'') anion with hot bands, and associated isotope effects involving (32)S, (33)S, (34)S, (36)S, (16)O, and (18)O via a rigorous quantum mechanical approach. It was found that the calculated isotope ratios of S(2)O(X?(1)A')/S(2)O(-)(X?(2)A'') and the photoelectron spectrum for (32)S(2)(16)O(-) exhibit excellent agreement with experimental results. Associated isotope effects in the photoelectron spectrum are observed to be notably small, manifested by minor shifts in both peak positions and peak intensities. Vibrational wave function analysis reveals that the photoelectron spectrum of S(2)O(-)(X?(2)A'') is dominated by a strong vibrational progression, 3(0)(n), corresponding to the S-S stretching vibrational mode. Relatively weaker progressions are assigned to coupled vibrational states involving v(3) (S-S stretching) and v(1) (S-O stretching) modes, namely, the 3(0)(n)1(0)(1) and 3(0)(n)1(0)(2) progressions. The mode specificity in the photoelectron spectrum of S(2)O(-)(X?(2)A'') is qualitatively consistent with the relative amplitudes of the normal coordinate displacement (DeltaQ) for vibrational modes during the ionization process. ?Characterization of S(2)O and S(2)O(-) by Vibrational and Photoelectro(epmc).pdf DeepDyve Pubget Overpricing